6-(2-methylpiperazin-1-yl)sulfonyl-1H-quinazoline-2,4-dione

C13H16N4O4S — CID 119969859

IUPAC6-(2-methylpiperazin-1-yl)sulfonyl-1H-quinazoline-2,4-dione
SMILESCC1CNCCN1S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1
InChIInChI=1S/C13H16N4O4S/c1-8-7-14-4-5-17(8)22(20,21)9-2-3-11-10(6-9)12(18)16-13(19)15-11/h2-3,6,8,14H,4-5,7H2,1H3,(H2,15,16,18,19)
InChIKeyNTVWJSAGLDHDHX-UHFFFAOYSA-N
MW324.36 g/mol
LogP-0.80
Rot. Bonds2

About 6-(2-methylpiperazin-1-yl)sulfonyl-1H-quinazoline-2,4-dione

6-(2-methylpiperazin-1-yl)sulfonyl-1H-quinazoline-2,4-dione (PubChem CID 119969859) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is 6-(2-methylpiperazin-1-yl)sulfonyl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-(2-methylpiperazin-1-yl)sulfonyl-1H-quinazoline-2,4-dione
PubChem CID119969859
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Name6-(2-methylpiperazin-1-yl)sulfonyl-1H-quinazoline-2,4-dione
SMILESCC1CNCCN1S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1
InChIInChI=1S/C13H16N4O4S/c1-8-7-14-4-5-17(8)22(20,21)9-2-3-11-10(6-9)12(18)16-13(19)15-11/h2-3,6,8,14H,4-5,7H2,1H3,(H2,15,16,18,19)
InChIKeyNTVWJSAGLDHDHX-UHFFFAOYSA-N
XLogP-0.80
TPSA115.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione
CID 124692940
6-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonyl-1H-quinazoline-2,4-dione
CID 120894588
(2R)-1-(3,4-dimethylphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120716906
(2S)-1-(4-iodophenyl)sulfonyl-2-methylpiperazine
CID 82755760
6-[(3-oxo-2-propan-2-yl-1,4-diazepan-1-yl)sulfonyl]-1H-quinazoline-2,4-dione
CID 167808652
2-methyl-5-(2-methylpiperazin-1-yl)sulfonylisoindole-1,3-dione;hydrochloride
CID 119970068
1,3-dimethyl-5-(2-methylpiperazin-1-yl)sulfonylbenzimidazol-2-one;hydrochloride
CID 119969942
(2S)-2-methyl-1-(3-methylphenyl)sulfonylpiperazine
CID 82755571
(2R)-2-methyl-1-(4-methylsulfonylphenyl)sulfonylpiperazine;hydrochloride
CID 120716978
2-methyl-1-(4-methylphenyl)sulfonylpiperazine;hydrochloride
CID 119969701
6-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione
CID 124964528
1-(3-chloro-4-fluorophenyl)sulfonyl-2-methylpiperazine
CID 62672089

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpiperazin-1-yl)sulfonyl-1H-quinazoline-2,4-dione?
The IUPAC name of 6-(2-methylpiperazin-1-yl)sulfonyl-1H-quinazoline-2,4-dione (CID 119969859) is 6-(2-methylpiperazin-1-yl)sulfonyl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-(2-methylpiperazin-1-yl)sulfonyl-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-(2-methylpiperazin-1-yl)sulfonyl-1H-quinazoline-2,4-dione is CC1CNCCN1S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1.
What is the InChIKey of 6-(2-methylpiperazin-1-yl)sulfonyl-1H-quinazoline-2,4-dione?
The InChIKey is NTVWJSAGLDHDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S/c1-8-7-14-4-5-17(8)22(20,21)9-2-3-11-10(6-9)12(18)16-13(19)15-11/h2-3,6,8,14H,4-5,7H2,1H3,(H2,15,16,18,19).
What are the key properties of 6-(2-methylpiperazin-1-yl)sulfonyl-1H-quinazoline-2,4-dione?
6-(2-methylpiperazin-1-yl)sulfonyl-1H-quinazoline-2,4-dione has a molecular weight of 324.36 g/mol, XLogP of -0.80, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpiperazin-1-yl)sulfonyl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 119969859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).